C2DB-logo

Structure info
Layer group pmmn
Layer group number 46
Structure origin original03-18
ICSD id of parent bulk structure ICSD 651463
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.254
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 1.182
Band gap (HSE06) [eV] 2.202
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.192 0.000 0.000 Yes
2 -0.000 3.645 0.000 Yes
3 0.000 0.000 20.902 No
Lengths [Å] 5.192 3.645 20.902
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 46
Layer group pmmn
Space group number (bulk in AA-stacking) 59
Space group (bulk in AA-stacking) Pmmn
Point group mmm
Inversion symmetry Yes
Structure data
Formula Zr2S6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 18.927
Thickness [Å] 5.906

Zr2S6 (2ZrS3-1)
Heat of formation [eV/atom] -1.25
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
ZrS2 (1ZrS2-1) -1.59 eV/atom
Zr2S4 (2ZrS2-1) -1.52 eV/atom
Zr2S4 (2ZrS2-2) -1.40 eV/atom
ZrS2 (1ZrS2-2) -1.40 eV/atom
ZrS2 (1ZrS2-3) -1.28 eV/atom
Zr2S6, (2ZrS3-1) -1.25 eV/atom
S2Zr3 (1S2Zr3-1) -1.24 eV/atom
S2Zr2 (2SZr-1) -1.15 eV/atom
S2Zr2 (2SZr-2) -1.03 eV/atom
S2Zr2 (2SZr-3) -0.96 eV/atom
S2Zr2 (2SZr-4) -0.93 eV/atom
S2Zr2 (2SZr-5) -0.91 eV/atom
Zr2S10 (2ZrS5-1) -0.70 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
S2Zr -1.58 eV/atom
SZr -1.41 eV/atom
S6Zr2 -1.25 eV/atom
S4Zr6 -1.22 eV/atom
S48 0.00 eV/atom
Zr2 0.00 eV/atom

AB3/2ZrS3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ 1.39 -3.55 -0.00
X -0.55 -6.97 0.00
S -1.30 0.97 -0.24
Y -2.30 1.02 -0.00
kVBM 1.39 -3.55 -0.00
xx yy xy
Band gap [eV] -0.57 6.50 0.00
DCB [eV] xx yy xy
Γ 0.82 2.95 -0.00
X -0.56 2.60 -0.00
S -1.50 -0.69 0.03
Y -0.42 -7.06 -0.00
kCBM 0.82 2.95 -0.00

Cij (N/m) xx yy xy
xx 79.69 14.84 -0.00
yy 17.75 125.81 -0.00
xy 0.00 0.00 51.85
Stiffness tensor eigenvalues
Eigenvalue 0 51.85 N/m
Eigenvalue 1 74.55 N/m
Eigenvalue 2 130.95 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 2.202
Direct band gap (HSE06) [eV] 2.202
Valence band maximum wrt. vacuum level (HSE06) [eV] -1.624
Conduction band minimum vs. vacuum (HSE06) [eV] 0.578

VBM
Property (VBM) Value
Min eff. mass 0.31 m0
Max eff. mass 1.45 m0
DOS eff. mass 0.67 m0
Crystal coordinates [-0.206, 0.000]
Warping parameter -0.000
Barrier height > 27.1 meV
Distance to barrier > 0.0172 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.36 m0
Max eff. mass 1.21 m0
DOS eff. mass 0.66 m0
Crystal coordinates [-0.000, -0.000]
Warping parameter 0.001
Barrier height > 35.8 meV
Distance to barrier > 0.0172 Å-1

ZZrij ux uy uz
Px 2.65 -0.00 0.00
Py -0.00 5.67 -0.00
Pz 0.00 0.00 0.56
ZSij ux uy uz
Px -2.09 0.00 -0.00
Py 0.00 -2.47 -0.00
Pz -0.00 -0.00 -0.29
ZSij ux uy uz
Px -0.28 -0.00 0.08
Py -0.00 -1.60 0.00
Pz 0.18 -0.00 -0.14
ZSij ux uy uz
Px -0.28 0.00 -0.08
Py 0.00 -1.60 0.00
Pz -0.18 -0.00 -0.14
ZZrij ux uy uz
Px 2.65 -0.00 0.00
Py -0.00 5.67 -0.00
Pz 0.00 0.00 0.56
ZSij ux uy uz
Px -2.09 0.00 -0.00
Py 0.00 -2.47 -0.00
Pz -0.00 -0.00 -0.29
ZSij ux uy uz
Px -0.28 -0.00 0.08
Py -0.00 -1.60 0.00
Pz 0.18 0.00 -0.14
ZSij ux uy uz
Px -0.28 0.00 -0.08
Py 0.00 -1.60 0.00
Pz -0.18 -0.00 -0.14

Atom No. Chemical symbol Charges [|e|]
0 Zr 2.00
1 Zr 2.00
2 S -1.07
3 S -1.07
4 S -0.46
5 S -0.47
6 S -0.47
7 S -0.46

AB3/2ZrS3/1/rpa-pol-x.png AB3/2ZrS3/1/rpa-pol-z.png
AB3/2ZrS3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 4.424
Interband polarizability (y) [Å] 5.284
Interband polarizability (z) [Å] 0.557
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB3/2ZrS3/1/ir-pol-x.png AB3/2ZrS3/1/ir-pol-z.png
AB3/2ZrS3/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 1.39
Phonons only (y) 5.56
Phonons only (z) 0.03
Total (phonons + electrons) (x) 5.81
Total (phonons + electrons) (y) 10.85
Total (phonons + electrons) (z) 0.59

Miscellaneous details
Unique ID 2ZrS3-1
Number of atoms 8
Number of species 2
Formula Zr2S6
Reduced formula ZrS3
Stoichiometry AB3
Unit cell area [Å2] 18.927
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrS3/Zr2S6-ca713875183d
Old uid Zr2S6-ca713875183d
Space group (bulk in AA-stacking) Pmmn
Space group number (bulk in AA-stacking) 59
Point group mmm
Inversion symmetry Yes
Layer group number 46
Layer group pmmn
2D Bravais type Rectangular (op)
Thickness [Å] 5.906
Structure origin original03-18
Band gap [eV] 1.182
gap_dir 1.190
gap_dir_nosoc 1.201
Vacuum level [eV] 4.910
Fermi level [eV] -0.521
minhessianeig -0.000
Miscellaneous details
Dynamically stable Yes
Band gap (HSE06) [eV] 2.202
Direct band gap (HSE06) [eV] 2.202
Valence band maximum wrt. vacuum level (HSE06) [eV] -1.624
Conduction band minimum vs. vacuum (HSE06) [eV] 0.578
Interband polarizability (x) [Å] 4.424
Interband polarizability (y) [Å] 5.284
Interband polarizability (z) [Å] 0.557
Static polarizability (phonons) (x) [Å] 1.387
Static polarizability (phonons + electrons) (x) [Å] 5.811
Static polarizability (phonons) (y) [Å] 5.563
Static polarizability (phonons + electrons) (y) [Å] 10.847
Static polarizability (phonons) (z) [Å] 0.028
Static polarizability (phonons + electrons) (z) [Å] 0.585
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -49.304
ICSD id of parent bulk structure ICSD 651463
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.254